Information card for entry 7054627

Structure parameters

• Formula: C15 H18 Cl2 N4 O2 Pd
• Calculated formula: C15 H18 Cl2 N4 O2 Pd
• SMILES: c12cc(c(cc1N1C(=O)C[N]3(C)CCC[N]4(C)CC(=O)N2[Pd]134)Cl)Cl
• Title of publication: Pd(ii) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
• Authors of publication: Kumar, Sushil; Jha, Rajeev Ranjan; Yadav, Sunil; Gupta, Rajeev
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 3
• Pages of publication: 2042
• a: 9.8262 ± 0.0003 Å
• b: 9.8965 ± 0.0003 Å
• c: 9.9887 ± 0.0003 Å
• α: 104.009 ± 0.003°
• β: 99.865 ± 0.002°
• γ: 110.767 ± 0.003°
• Cell volume: 845.09 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No